N,2,7-trimethyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 374230
• Molecular Formular: C19H28N6
• Molecular Mass: 340.46582
• Monoisotopic Mass: 340.23754493
• SMILES: c1(c2c(nc(n1)C)CCN(CC2)C)N(Cc1n[nH]c2c1CCCC2)C
• Canonical SMILES: CN1CCc2c(CC1)c(nc(n2)C)N(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C19H28N6/c1-13-20-16-9-11-24(2)10-8-15(16)19(21-13)25(3)12-18-14-6-4-5-7-17(14)22-23-18/h4-12H2,1-3H3,(H,22,23)
• InChIKey: NDVVXJMBGPOIMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,2,7-trimethyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N,2,7-trimethyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N,2,7-trimethyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.421287
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.36394587
• LogD (pH = 7.4): 2.1953113
• Log P: 2.9886982
• Molar Refractivity: 103.4098 cm^3
• Polarizability: 37.849422 Å^3
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.38
• LOG S: -2.71
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 3